3-fluoro-4-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

• ChemBase编号: 688599
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H20FN3O2/c1-11-15(14-5-6-20-8-13(14)9-21-11)10-22-18(23)12-3-4-17(24-2)16(19)7-12/h3-4,7,9,20H,5-6,8,10H2,1-2H3,(H,22,23)
• InChIKey: KKGYQYOLVAKCAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: 3-fluoro-4-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• 别名: 3-fluoro-4-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.384343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7598422
• LogD (pH = 7.4): -0.22759958
• Log P: 1.269001
• 摩尔折射率: 90.3175 cm^3
• 极化性: 33.893246 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -1.6
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4